tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate

C133H146F5N5O18 — CID 164952206

About tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate

tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate (PubChem CID 164952206) has the molecular formula C133H146F5N5O18 and a molecular weight of 2197.64 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate
• PubChem CID: 164952206
• Molecular Formula: C133H146F5N5O18
• Molecular Weight: 2197.64 g/mol
• Exact Mass: 2196.06
• IUPAC Name: tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(F)cc1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1)CO
• InChI: InChI=1S/C27H32FNO3.C26H30FNO4.C25H28FNO4.2C21H22FNO2.C13H12O3/c1-5-23(30)13-8-20-9-14-24-21(18-20)10-15-25(24)29(26(31)32-27(2,3)4)17-16-19-6-11-22(28)12-7-19;1-26(2,3)32-25(30)28(16-15-18-5-10-21(27)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(29)31-4;1-25(2,3)31-24(30)27(15-14-17-4-9-20(26)10-5-17)22-12-8-19-16-18(6-11-21(19)22)7-13-23(28)29;1-25-21(24)11-5-16-4-9-19-17(14-16)6-10-20(19)23-13-12-15-2-7-18(22)8-3-15;22-18-6-1-15(2-7-18)11-12-23-21-10-5-17-13-16(4-9-20(17)21)3-8-19(25)14-24;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14/h6-9,11-14,18,25H,5,10,15-17H2,1-4H3;5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3;4-7,9-11,13,16,22H,8,12,14-15H2,1-3H3,(H,28,29);2-5,7-9,11,14,20,23H,6,10,12-13H2,1H3;1-4,6-9,13,21,23-24H,5,10-12,14H2;2-3,5,7-8H,4,6H2,1H3/b13-8+;14-8+;13-7+;11-5+;8-3+;7-3+
• InChIKey: ARNFPLGOCCKNTL-GIHOIPMTSA-N
• XLogP: 26.21
• TPSA: 300.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.64
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?

The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate (CID 164952206) is tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate.

What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?

The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate is CC(C)(C)OC(=O)N(CCc1ccc(F)cc1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2=O.COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1)CO.

What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?

The InChIKey is ARNFPLGOCCKNTL-GIHOIPMTSA-N. The full InChI is InChI=1S/C27H32FNO3.C26H30FNO4.C25H28FNO4.2C21H22FNO2.C13H12O3/c1-5-23(30)13-8-20-9-14-24-21(18-20)10-15-25(24)29(26(31)32-27(2,3)4)17-16-19-6-11-22(28)12-7-19;1-26(2,3)32-25(30)28(16-15-18-5-10-21(27)11-6-18)23-13-9-20-17-19(7-12-22(20)23)8-14-24(29)31-4;1-25(2,3)31-24(30)27(15-14-17-4-9-20(26)10-5-17)22-12-8-19-16-18(6-11-21(19)22)7-13-23(28)29;1-25-21(24)11-5-16-4-9-19-17(14-16)6-10-20(19)23-13-12-15-2-7-18(22)8-3-15;22-18-6-1-15(2-7-18)11-12-23-21-10-5-17-13-16(4-9-20(17)21)3-8-19(25)14-24;1-16-13(15)7-3-9-2-5-11-10(8-9)4-6-12(11)14/h6-9,11-14,18,25H,5,10,15-17H2,1-4H3;5-8,10-12,14,17,23H,9,13,15-16H2,1-4H3;4-7,9-11,13,16,22H,8,12,14-15H2,1-3H3,(H,28,29);2-5,7-9,11,14,20,23H,6,10,12-13H2,1H3;1-4,6-9,13,21,23-24H,5,10-12,14H2;2-3,5,7-8H,4,6H2,1H3/b13-8+;14-8+;13-7+;11-5+;8-3+;7-3+.

What are the key properties of tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate?

tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate has a molecular weight of 2197.64 g/mol, XLogP of 26.21, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-fluorophenyl)ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-(1-oxo-2,3-dihydroinden-5-yl)prop-2-enoate is sourced from PubChem (CID 164952206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).